[
  {
    "molid": "mol16133",
    "smiles": "Cc1cccc(Nc2ccncc2S(=O)(=O)/N=C(\\NC#N)N2CCCCCC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(Nc2ccncc2S(=O)(=O)/N=C(\\NC#N)N2CCCCCC2)c1",
        "std_free_energy": -5.7024922370910645,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccc([N-]c2ccncc2S(=O)(=O)/N=C(\\NC#N)N2CCCCCC2)c1",
        "std_free_energy": 1.7828559875488281,
        "relative_population": 0.13921156672894758
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cccc(Nc2ccncc2S(=O)(=O)/N=C(\\[N-]C#N)N2CCCCCC2)c1",
        "std_free_energy": -0.03899792581796646,
        "relative_population": 0.8607884332710524
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]